v2.4.1

What's Changed

• Oxidation states from Wikipedia by @AntObi in #63

• Added another set of oxidation states (oxidation_states_wiki) to the data directory from (https://en.wikipedia.org/wiki/Template:List_of_oxidation_states_of_the_elements)
• Updated SMACT to load in these new oxidation states in the Element class and through the smact_filter function.
• A warning is displayed if smact_filter is used with the wiki oxidation states

Full Changelog: v2.4.0...v2.4.1

Dopant prediction module and test suite updates

What's Changed

• Dopant prediction by @JiwooChloeLee in #59
• fix tests and move to GitHub Actions by @dandavies99 in #60
• update setup.py and README by @AntObi in #62

New Contributors

• @JiwooChloeLee made their first contribution in #59

Full Changelog: v2.3.3.1...v2.4.0

Average radii added to the Species class

What's Changed

• update setup.py by @AntObi in #54

Full Changelog: v2.3.3...v2.3.3.1

v2.3.3

What's Changed

• Update screening.py by @AntObi in #52
• added average radii to the Species class by @AntObi in #53
• Species.average_shannon_radius and Species.average_ionic_radius are the new properties available to the Species class

Full Changelog: v2.3.2...v2.3.3

Switchable oxidation states in screening.smact_filter

What's Changed

• V2.3.1 by @AntObi in #45
• update setup.py by @AntObi in #46
• Switchable oxidation states by @AntObi in #51

Full Changelog: v2.3.1...v2.3.2

Bugfix in data_loader.py

• Fixed a bug in data_loader.py so now ICSD oxidation states are available from the Element class.
• Updated README in examples folder to include description about structure prediction examples

Structure prediction updates and pymatgen compatibility

What's Changed

• Updated oxidation states module and structure prediction module to be compatible with pymatgen v2022.0 and higher
• Binary and ternary ionic substitution functions added to structure prediction module
• Extended radii dataset added
• Updated requirements
• Example notebooks for structure prediction module included

Full Changelog: v2.0.2...v2.3

Structure prediction module and license change

We have moved to the widely used and unrestrictive MIT license.

This release also includes the new structure prediction module. This is a minimalist and lightweight framework for predicting new compounds based on species similarity. The implementation is inspired by this work and we are looking to include other species similarity metrics in the future.

Improvements to code following JOSS review process

This release follows peer review of the package in the Journal of Open Source Software (see the full open review process here).

Most important changes include:

• Updating the README to make it more user-friendly, especially for those new to the field.
• Consolidating and improving the examples.
• Updating the docs and fixing typos.
• Renaming the smact_test function to smact_filter.

Bug fix in oxidation states module

A bug in the oxidation states module has been fixed for this release. The pair_probability and compound_probability functions now work as expected.